各位老师好,我在仿照Yousfi, Y., Benchouk, W. & Mekelleche, S.M. Understanding the regioselectivity of the copper(I)- and ruthenium(II)- catalyzed [3 + 2] cycloadditions of azido derivative of ribose with terminal alkyne: a theoretical study. Theor Chem Acc 140, 4 (2021). https://link.springer.com/article/10.1007/s00214-020-02693-x 做葡萄糖衍生物叠氮炔click反应的能垒研究,使用的计算级别是6-31G(d),Cu使用LanL2DZ
利用核糖的TS1当作初猜计算对照组葡萄糖衍生物的TS1但是发现g09优化过程中会让葡萄糖六元环开环,不符合实际,请问有何解决方案?
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